============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 8 0.900 25.189 2.526 -41.044 -99.200 -91.000 TYR 46 0.840 26.188 1.154 -18.145 -99.200 -91.000 PHE 70 1.000 43.187 10.339 -12.448 -99.200 -91.000 PHE 82 1.000 38.228 1.279 -24.592 -99.200 -91.000 PHE 95 1.000 38.162 7.047 -24.003 -99.200 -91.000 TYR 96 0.840 41.905 6.624 -32.423 -99.200 -91.000 PHE 97 1.000 34.069 4.730 -33.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ge8H1 THR 3 HA -0.01 0.02 0.20 -0.75 4.39 3.84 3ge8H1 THR 3 HB -0.01 0.04 0.06 -0.04 4.32 4.37 3ge8H1 THR 3 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 3ge8H1 LEU 4 H 0.00 0.21 0.12 -0.55 8.37 8.16 3ge8H1 LEU 4 HA 0.01 0.15 0.74 -0.75 4.35 4.49 3ge8H1 LEU 4 HB2 0.00 0.04 0.14 -0.04 1.64 1.78 3ge8H1 LEU 4 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 3ge8H1 LEU 4 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 3ge8H1 LEU 4 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 3ge8H1 LEU 4 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3ge8H1 ALA 5 H 0.01 0.22 -0.03 -0.55 8.40 8.06 3ge8H1 ALA 5 HA 0.02 0.10 0.23 -0.75 4.34 3.93 3ge8H1 ALA 5 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 3ge8H1 ASP 6 H 0.02 0.10 -0.48 -0.55 8.40 7.50 3ge8H1 ASP 6 HA 0.14 0.09 0.32 -0.75 4.63 4.42 3ge8H1 ASP 6 HB2 -0.02 0.05 0.08 -0.04 2.71 2.77 3ge8H1 ASP 6 HB3 -0.10 0.04 -0.06 -0.04 2.70 2.54 3ge8H1 GLN 7 H 0.02 0.31 -0.27 -0.55 8.47 7.99 3ge8H1 GLN 7 HA 0.05 0.12 0.52 -0.75 4.36 4.29 3ge8H1 GLN 7 HB2 0.02 0.07 0.13 -0.04 2.15 2.32 3ge8H1 GLN 7 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 3ge8H1 GLN 7 HG2 -0.02 -0.07 -0.00 -0.04 2.40 2.27 3ge8H1 GLN 7 HG3 -0.01 0.49 0.18 -0.04 2.39 3.00 3ge8H1 GLN 7 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 3ge8H1 GLN 7 HE22 -0.01 0.01 0.01 -0.04 7.69 7.65 3ge8H1 ALA 8 H 0.04 0.44 -0.22 -0.55 8.40 8.11 3ge8H1 ALA 8 HA 0.03 0.04 0.37 -0.75 4.34 4.03 3ge8H1 ALA 8 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 3ge8H1 LEU 9 H 0.07 0.31 -0.40 -0.55 8.37 7.80 3ge8H1 LEU 9 HA -0.03 0.03 0.26 -0.75 4.35 3.86 3ge8H1 LEU 9 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.63 3ge8H1 LEU 9 HB3 0.06 0.04 0.15 -0.04 1.64 1.86 3ge8H1 LEU 9 HG -0.28 0.01 -0.22 -0.04 1.64 1.11 3ge8H1 LEU 9 HD13 -0.09 -0.01 0.06 -0.04 0.93 0.84 3ge8H1 LEU 9 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 3ge8H1 HIS 10 H 0.18 0.47 -0.23 -0.55 8.41 8.29 3ge8H1 HIS 10 HA -0.04 0.03 0.54 -0.75 4.63 4.40 3ge8H1 HIS 10 HB2 -0.01 0.16 0.26 -0.04 3.26 3.62 3ge8H1 HIS 10 HB3 -0.01 -0.10 0.17 -0.04 3.20 3.22 3ge8H1 HIS 10 HD2 -0.02 -0.11 0.01 -0.04 6.97 6.81 3ge8H1 HIS 10 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.64 3ge8H1 ASN 11 H -0.05 0.55 0.17 -0.55 8.53 8.66 3ge8H1 ASN 11 HA 0.05 0.12 0.80 -0.75 4.76 4.97 3ge8H1 ASN 11 HB2 0.06 -0.14 0.09 -0.04 2.88 2.85 3ge8H1 ASN 11 HB3 0.04 0.20 -0.16 -0.04 2.79 2.83 3ge8H1 ASN 11 HD21 0.02 -0.12 0.04 -0.04 7.03 6.93 3ge8H1 ASN 11 HD22 0.01 0.51 0.01 -0.04 7.74 8.23 3ge8H1 ASN 12 H 0.09 0.14 0.08 -0.55 8.53 8.29 3ge8H1 ASN 12 HA 0.23 0.26 0.73 -0.75 4.76 5.23 3ge8H1 ASN 12 HB2 0.12 -0.02 0.16 -0.04 2.88 3.10 3ge8H1 ASN 12 HB3 0.24 -0.01 0.26 -0.04 2.79 3.25 3ge8H1 ASN 12 HD21 0.04 0.58 -0.11 -0.04 7.03 7.49 3ge8H1 ASN 12 HD22 0.06 -0.05 -0.05 -0.04 7.74 7.66 3ge8H1 ASN 13 H 0.20 0.12 -0.13 -0.55 8.53 8.18 3ge8H1 ASN 13 HA 0.07 0.25 0.44 -0.75 4.76 4.77 3ge8H1 ASN 13 HB2 0.08 -0.01 0.01 -0.04 2.88 2.92 3ge8H1 ASN 13 HB3 0.03 0.04 -0.09 -0.04 2.79 2.73 3ge8H1 ASN 13 HD21 0.05 -0.00 -0.14 -0.04 7.03 6.89 3ge8H1 ASN 13 HD22 0.05 0.11 -0.32 -0.04 7.74 7.55 3ge8H1 VAL 14 H -0.02 0.70 0.34 -0.55 8.24 8.71 3ge8H1 VAL 14 HA -0.19 0.04 0.39 -0.75 4.13 3.62 3ge8H1 VAL 14 HB -0.16 0.01 -0.25 -0.04 2.12 1.69 3ge8H1 VAL 14 HG13 -0.80 -0.02 -0.50 -0.04 0.97 -0.38 3ge8H1 VAL 14 HG23 -0.01 0.06 -0.46 -0.04 0.95 0.50 3ge8H1 GLY 15 H -0.18 0.65 0.27 -0.55 8.43 8.62 3ge8H1 GLY 15 HA2 -0.66 -0.04 0.32 -0.51 4.01 3.13 3ge8H1 GLY 15 HA3 -0.25 0.32 0.94 -0.51 4.01 4.51 3ge8H1 PRO 16 HA -0.36 0.09 0.52 -0.51 4.44 4.18 3ge8H1 PRO 16 HB2 -0.07 0.01 -0.13 -0.04 2.28 2.04 3ge8H1 PRO 16 HB3 -0.16 0.00 0.03 -0.04 2.02 1.84 3ge8H1 PRO 16 HG2 -0.11 -0.00 0.02 -0.04 2.03 1.89 3ge8H1 PRO 16 HG3 -0.06 0.02 -0.02 -0.04 2.03 1.93 3ge8H1 PRO 16 HD2 -0.25 0.20 0.16 -0.04 3.68 3.75 3ge8H1 PRO 16 HD3 -0.71 0.08 0.12 -0.04 3.65 3.10 3ge8H1 ILE 17 H -0.02 0.68 0.25 -0.55 8.25 8.62 3ge8H1 ILE 17 HA 0.00 0.28 0.92 -0.75 4.18 4.63 3ge8H1 ILE 17 HB -0.08 -0.09 -0.01 -0.04 1.89 1.67 3ge8H1 ILE 17 HG12 -0.17 -0.01 -0.18 -0.04 1.49 1.08 3ge8H1 ILE 17 HG13 -0.04 -0.00 -0.10 -0.04 1.21 1.03 3ge8H1 ILE 17 HG23 -0.18 -0.01 -0.27 -0.04 0.93 0.42 3ge8H1 ILE 17 HD13 -0.08 -0.01 -0.48 -0.04 0.88 0.27 3ge8H1 ILE 18 H 0.05 0.61 0.19 -0.55 8.25 8.55 3ge8H1 ILE 18 HA 0.05 0.25 1.01 -0.75 4.18 4.74 3ge8H1 ILE 18 HB 0.03 -0.07 0.06 -0.04 1.89 1.87 3ge8H1 ILE 18 HG12 0.00 0.00 -0.23 -0.04 1.49 1.22 3ge8H1 ILE 18 HG13 0.01 0.01 -0.13 -0.04 1.21 1.07 3ge8H1 ILE 18 HG23 0.03 0.07 -0.28 -0.04 0.93 0.71 3ge8H1 ILE 18 HD13 0.05 0.01 -0.19 -0.04 0.88 0.71 3ge8H1 ARG 19 H 0.05 0.63 0.34 -0.55 8.46 8.94 3ge8H1 ARG 19 HA 0.12 0.07 0.70 -0.75 4.34 4.46 3ge8H1 ARG 19 HB2 0.06 0.05 0.21 -0.04 1.90 2.18 3ge8H1 ARG 19 HB3 0.05 -0.05 0.13 -0.04 1.80 1.89 3ge8H1 ARG 19 HG2 0.05 0.04 0.21 -0.04 1.67 1.93 3ge8H1 ARG 19 HG3 0.04 0.09 -0.11 -0.04 1.67 1.65 3ge8H1 ARG 19 HD2 0.04 -0.06 0.05 -0.04 3.22 3.20 3ge8H1 ARG 19 HD3 0.04 0.03 -0.00 -0.04 3.22 3.24 3ge8H1 ALA 20 H 0.07 0.64 0.23 -0.55 8.40 8.80 3ge8H1 ALA 20 HA 0.02 -0.07 0.37 -0.75 4.34 3.91 3ge8H1 ALA 20 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 3ge8H1 GLY 21 H 0.01 0.21 0.29 -0.55 8.43 8.40 3ge8H1 GLY 21 HA2 0.02 0.06 0.29 -0.51 4.01 3.86 3ge8H1 GLY 21 HA3 0.02 0.18 0.68 -0.51 4.01 4.38 3ge8H1 ASP 22 H 0.02 0.21 0.13 -0.55 8.40 8.22 3ge8H1 ASP 22 HA 0.00 0.15 0.58 -0.75 4.63 4.61 3ge8H1 ASP 22 HB2 0.00 0.09 0.16 -0.04 2.71 2.91 3ge8H1 ASP 22 HB3 0.01 0.01 0.09 -0.04 2.70 2.76 3ge8H1 LEU 23 H 0.01 0.13 -0.33 -0.55 8.37 7.63 3ge8H1 LEU 23 HA -0.04 0.23 0.76 -0.75 4.35 4.55 3ge8H1 LEU 23 HB2 0.03 0.03 -0.01 -0.04 1.64 1.65 3ge8H1 LEU 23 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.58 3ge8H1 LEU 23 HG 0.07 0.01 -0.06 -0.04 1.64 1.61 3ge8H1 LEU 23 HD13 -0.19 0.01 -0.06 -0.04 0.93 0.65 3ge8H1 LEU 23 HD23 0.03 0.03 -0.23 -0.04 0.89 0.68 3ge8H1 VAL 24 H 0.00 0.24 -0.25 -0.55 8.24 7.68 3ge8H1 VAL 24 HA 0.00 0.06 0.12 -0.75 4.13 3.55 3ge8H1 VAL 24 HB -0.00 0.01 0.15 -0.04 2.12 2.24 3ge8H1 VAL 24 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 3ge8H1 VAL 24 HG23 0.02 0.01 -0.09 -0.04 0.95 0.84 3ge8H1 GLU 25 H -0.01 0.15 -0.06 -0.55 8.60 8.14 3ge8H1 GLU 25 HA -0.01 0.00 0.26 -0.75 4.29 3.79 3ge8H1 GLU 25 HB2 -0.02 0.11 0.03 -0.04 2.09 2.17 3ge8H1 GLU 25 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 3ge8H1 GLU 25 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3ge8H1 GLU 25 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 3ge8H1 PRO 26 HA -0.04 0.08 0.57 -0.51 4.44 4.54 3ge8H1 PRO 26 HB2 -0.11 0.00 -0.13 -0.04 2.28 2.00 3ge8H1 PRO 26 HB3 -0.09 0.02 -0.31 -0.04 2.02 1.60 3ge8H1 PRO 26 HG2 -0.06 0.15 0.11 -0.04 2.03 2.18 3ge8H1 PRO 26 HG3 -0.05 0.19 0.03 -0.04 2.03 2.16 3ge8H1 PRO 26 HD2 -0.03 -0.07 -0.55 -0.04 3.68 2.99 3ge8H1 PRO 26 HD3 -0.03 0.04 -0.03 -0.04 3.65 3.60 3ge8H1 VAL 27 H -0.03 0.62 -0.32 -0.55 8.24 7.96 3ge8H1 VAL 27 HA -0.03 0.03 0.58 -0.75 4.13 3.95 3ge8H1 VAL 27 HB -0.01 0.14 0.09 -0.04 2.12 2.30 3ge8H1 VAL 27 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.75 3ge8H1 VAL 27 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 3ge8H1 ILE 28 H -0.01 0.55 0.05 -0.55 8.25 8.29 3ge8H1 ILE 28 HA -0.01 0.04 0.49 -0.75 4.18 3.94 3ge8H1 ILE 28 HB -0.01 0.06 0.16 -0.04 1.89 2.06 3ge8H1 ILE 28 HG12 -0.01 -0.00 -0.04 -0.04 1.49 1.40 3ge8H1 ILE 28 HG13 -0.01 0.09 0.03 -0.04 1.21 1.28 3ge8H1 ILE 28 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 3ge8H1 ILE 28 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 3ge8H1 GLU 29 H -0.02 0.65 -0.18 -0.55 8.60 8.51 3ge8H1 GLU 29 HA -0.01 -0.01 0.25 -0.75 4.29 3.78 3ge8H1 GLU 29 HB2 -0.02 0.09 0.06 -0.04 2.09 2.17 3ge8H1 GLU 29 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 3ge8H1 GLU 29 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.22 3ge8H1 GLU 29 HG3 -0.02 0.32 0.15 -0.04 2.34 2.76 3ge8H1 THR 30 H -0.02 0.44 -0.37 -0.55 8.28 7.78 3ge8H1 THR 30 HA -0.01 -0.02 0.47 -0.75 4.39 4.08 3ge8H1 THR 30 HB -0.02 0.08 0.19 -0.04 4.32 4.53 3ge8H1 THR 30 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.12 3ge8H1 ALA 31 H -0.00 0.66 -0.22 -0.55 8.40 8.29 3ge8H1 ALA 31 HA 0.02 0.07 0.36 -0.75 4.34 4.03 3ge8H1 ALA 31 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 3ge8H1 GLU 32 H 0.00 0.54 -0.08 -0.55 8.60 8.52 3ge8H1 GLU 32 HA 0.01 0.04 0.42 -0.75 4.29 4.01 3ge8H1 GLU 32 HB2 -0.00 0.08 0.14 -0.04 2.09 2.27 3ge8H1 GLU 32 HB3 0.00 -0.06 0.01 -0.04 1.99 1.91 3ge8H1 GLU 32 HG2 0.00 -0.05 0.08 -0.04 2.34 2.33 3ge8H1 GLU 32 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42 3ge8H1 ILE 33 H 0.00 0.45 -0.24 -0.55 8.25 7.91 3ge8H1 ILE 33 HA 0.00 0.01 0.28 -0.75 4.18 3.72 3ge8H1 ILE 33 HB -0.00 0.08 0.15 -0.04 1.89 2.08 3ge8H1 ILE 33 HG12 -0.00 -0.07 0.01 -0.04 1.49 1.39 3ge8H1 ILE 33 HG13 -0.00 0.09 0.08 -0.04 1.21 1.34 3ge8H1 ILE 33 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.73 3ge8H1 ILE 33 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.76 3ge8H1 ASP 34 H 0.01 0.62 -0.04 -0.55 8.40 8.44 3ge8H1 ASP 34 HA 0.01 0.03 0.64 -0.75 4.63 4.55 3ge8H1 ASP 34 HB2 0.02 0.30 0.15 -0.04 2.71 3.15 3ge8H1 ASP 34 HB3 0.02 -0.10 0.06 -0.04 2.70 2.63 3ge8H1 ASN 35 H 0.01 0.32 -0.54 -0.55 8.53 7.78 3ge8H1 ASN 35 HA 0.02 0.08 0.71 -0.75 4.76 4.82 3ge8H1 ASN 35 HB2 0.02 0.14 0.15 -0.04 2.88 3.15 3ge8H1 ASN 35 HB3 0.02 -0.03 0.12 -0.04 2.79 2.86 3ge8H1 ASN 35 HD21 0.05 0.36 0.12 -0.04 7.03 7.52 3ge8H1 ASN 35 HD22 0.03 0.46 0.14 -0.04 7.74 8.32 3ge8H1 PRO 36 HA 0.01 0.08 0.54 -0.51 4.44 4.56 3ge8H1 PRO 36 HB2 0.01 -0.04 0.02 -0.04 2.28 2.22 3ge8H1 PRO 36 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 3ge8H1 PRO 36 HG2 0.01 -0.03 0.03 -0.04 2.03 2.00 3ge8H1 PRO 36 HG3 0.00 0.03 0.05 -0.04 2.03 2.08 3ge8H1 PRO 36 HD2 0.01 0.09 -0.04 -0.04 3.68 3.69 3ge8H1 PRO 36 HD3 0.01 0.17 -0.39 -0.04 3.65 3.40 3ge8H1 GLY 37 H 0.01 0.08 0.19 -0.55 8.43 8.17 3ge8H1 GLY 37 HA2 0.01 -0.07 0.35 -0.51 4.01 3.79 3ge8H1 GLY 37 HA3 0.01 0.05 0.56 -0.51 4.01 4.11 3ge8H1 LYS 38 H 0.01 0.48 -0.06 -0.55 8.42 8.30 3ge8H1 LYS 38 HA 0.02 0.09 0.41 -0.75 4.32 4.08 3ge8H1 LYS 38 HB2 0.02 0.13 0.08 -0.04 1.87 2.05 3ge8H1 LYS 38 HB3 0.02 -0.07 0.08 -0.04 1.79 1.78 3ge8H1 LYS 38 HG2 0.02 0.17 -0.35 -0.04 1.46 1.25 3ge8H1 LYS 38 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.36 3ge8H1 LYS 38 HD2 0.03 -0.10 0.17 -0.04 1.69 1.74 3ge8H1 LYS 38 HD3 0.03 -0.04 0.18 -0.04 1.68 1.81 3ge8H1 LYS 38 HE2 0.03 -0.05 0.04 -0.04 2.99 2.97 3ge8H1 LYS 38 HE3 0.03 0.10 0.09 -0.04 2.99 3.17 3ge8H1 GLU 39 H 0.02 0.10 0.09 -0.55 8.60 8.27 3ge8H1 GLU 39 HA 0.01 0.10 0.82 -0.75 4.29 4.46 3ge8H1 GLU 39 HB2 0.01 -0.05 0.16 -0.04 2.09 2.17 3ge8H1 GLU 39 HB3 0.01 0.04 -0.11 -0.04 1.99 1.89 3ge8H1 GLU 39 HG2 0.01 0.03 0.03 -0.04 2.34 2.36 3ge8H1 GLU 39 HG3 0.01 -0.02 0.01 -0.04 2.34 2.31 3ge8H1 ILE 40 H 0.01 0.16 0.16 -0.55 8.25 8.03 3ge8H1 ILE 40 HA 0.01 0.34 0.91 -0.75 4.18 4.68 3ge8H1 ILE 40 HB 0.00 -0.08 0.14 -0.04 1.89 1.91 3ge8H1 ILE 40 HG12 0.01 0.08 -0.06 -0.04 1.49 1.47 3ge8H1 ILE 40 HG13 0.01 -0.06 -0.34 -0.04 1.21 0.77 3ge8H1 ILE 40 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.78 3ge8H1 ILE 40 HD13 0.01 0.03 -0.25 -0.04 0.88 0.63 3ge8H1 THR 41 H 0.00 0.55 0.29 -0.55 8.28 8.57 3ge8H1 THR 41 HA 0.00 0.16 0.98 -0.75 4.39 4.79 3ge8H1 THR 41 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 3ge8H1 THR 41 HG23 0.01 0.01 -0.08 -0.04 1.22 1.13 3ge8H1 VAL 42 H 0.00 0.21 0.14 -0.55 8.24 8.04 3ge8H1 VAL 42 HA 0.00 0.34 0.98 -0.75 4.13 4.70 3ge8H1 VAL 42 HB -0.01 -0.03 0.05 -0.04 2.12 2.10 3ge8H1 VAL 42 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.67 3ge8H1 VAL 42 HG23 -0.00 0.01 -0.34 -0.04 0.95 0.57 3ge8H1 GLU 43 H 0.01 0.71 0.27 -0.55 8.60 9.05 3ge8H1 GLU 43 HA -0.01 0.20 1.09 -0.75 4.29 4.81 3ge8H1 GLU 43 HB2 0.03 -0.00 0.13 -0.04 2.09 2.21 3ge8H1 GLU 43 HB3 -0.00 0.00 -0.05 -0.04 1.99 1.90 3ge8H1 GLU 43 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 3ge8H1 GLU 43 HG3 0.01 0.01 -0.24 -0.04 2.34 2.07 3ge8H1 ASP 44 H -0.05 0.22 0.12 -0.55 8.40 8.15 3ge8H1 ASP 44 HA -0.09 0.15 0.75 -0.75 4.63 4.69 3ge8H1 ASP 44 HB2 -0.04 0.03 -0.01 -0.04 2.71 2.64 3ge8H1 ASP 44 HB3 -0.05 0.03 0.17 -0.04 2.70 2.81 3ge8H1 ARG 45 H -0.33 0.79 0.34 -0.55 8.46 8.70 3ge8H1 ARG 45 HA -0.22 0.23 0.92 -0.75 4.34 4.53 3ge8H1 ARG 45 HB2 -1.33 -0.04 0.10 -0.04 1.90 0.59 3ge8H1 ARG 45 HB3 -0.44 -0.00 0.18 -0.04 1.80 1.49 3ge8H1 ARG 45 HG2 -0.43 0.00 -0.29 -0.04 1.67 0.90 3ge8H1 ARG 45 HG3 -0.77 0.00 -0.10 -0.04 1.67 0.76 3ge8H1 ARG 45 HD2 -0.12 -0.01 -0.05 -0.04 3.22 2.99 3ge8H1 ARG 45 HD3 -0.16 0.10 -0.17 -0.04 3.22 2.95 3ge8H1 ARG 46 H -0.13 0.11 -0.23 -0.55 8.46 7.66 3ge8H1 ARG 46 HA -0.06 0.03 0.35 -0.75 4.34 3.90 3ge8H1 ARG 46 HB2 -0.07 -0.01 -0.21 -0.04 1.90 1.57 3ge8H1 ARG 46 HB3 -0.07 0.16 0.15 -0.04 1.80 2.00 3ge8H1 ARG 46 HG2 -0.03 0.01 -0.08 -0.04 1.67 1.53 3ge8H1 ARG 46 HG3 -0.03 -0.02 -0.02 -0.04 1.67 1.56 3ge8H1 ARG 46 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.14 3ge8H1 ARG 46 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 3ge8H1 ALA 47 H -0.10 0.66 0.34 -0.55 8.40 8.75 3ge8H1 ALA 47 HA 0.02 0.08 0.63 -0.75 4.34 4.31 3ge8H1 ALA 47 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 3ge8H1 TYR 48 H -0.21 0.13 -0.43 -0.55 8.29 7.23 3ge8H1 TYR 48 HA -0.00 0.21 0.70 -0.75 4.56 4.72 3ge8H1 TYR 48 HB2 -0.00 0.05 -0.19 -0.04 3.06 2.87 3ge8H1 TYR 48 HB3 -0.00 0.07 -0.35 -0.04 2.98 2.65 3ge8H1 TYR 48 HD2 -0.01 -0.00 -0.41 -0.04 7.15 6.69 3ge8H1 TYR 48 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.70 3ge8H1 VAL 49 H 0.18 0.72 0.23 -0.55 8.24 8.83 3ge8H1 VAL 49 HA 0.02 0.20 1.05 -0.75 4.13 4.64 3ge8H1 VAL 49 HB 0.03 0.01 0.02 -0.04 2.12 2.14 3ge8H1 VAL 49 HG13 0.00 0.00 -0.26 -0.04 0.97 0.68 3ge8H1 VAL 49 HG23 -0.01 -0.03 -0.28 -0.04 0.95 0.58 3ge8H1 ARG 50 H 0.09 0.63 0.28 -0.55 8.46 8.91 3ge8H1 ARG 50 HA 0.06 0.18 0.90 -0.75 4.34 4.73 3ge8H1 ARG 50 HB2 0.21 -0.02 -0.03 -0.04 1.90 2.02 3ge8H1 ARG 50 HB3 0.10 -0.04 0.16 -0.04 1.80 1.98 3ge8H1 ARG 50 HG2 0.02 0.00 -0.42 -0.04 1.67 1.23 3ge8H1 ARG 50 HG3 0.01 0.06 -0.21 -0.04 1.67 1.49 3ge8H1 ARG 50 HD2 0.06 -0.04 -0.11 -0.04 3.22 3.09 3ge8H1 ARG 50 HD3 0.03 0.02 -0.17 -0.04 3.22 3.06 3ge8H1 ILE 51 H -0.03 0.67 0.22 -0.55 8.25 8.56 3ge8H1 ILE 51 HA -0.01 0.29 0.94 -0.75 4.18 4.64 3ge8H1 ILE 51 HB -0.06 0.10 0.13 -0.04 1.89 2.01 3ge8H1 ILE 51 HG12 -0.01 0.01 -0.15 -0.04 1.49 1.30 3ge8H1 ILE 51 HG13 0.00 -0.16 -0.53 -0.04 1.21 0.49 3ge8H1 ILE 51 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.70 3ge8H1 ILE 51 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.68 3ge8H1 ALA 52 H -0.02 0.53 0.30 -0.55 8.40 8.66 3ge8H1 ALA 52 HA -0.06 0.35 1.02 -0.75 4.34 4.89 3ge8H1 ALA 52 HB3 -0.01 -0.04 -0.23 -0.04 1.41 1.09 3ge8H1 ALA 53 H -0.01 0.66 0.36 -0.55 8.40 8.87 3ge8H1 ALA 53 HA 0.02 0.23 0.77 -0.75 4.34 4.60 3ge8H1 ALA 53 HB3 0.02 0.02 0.03 -0.04 1.41 1.45 3ge8H1 GLU 54 H 0.04 0.18 0.19 -0.55 8.60 8.46 3ge8H1 GLU 54 HA 0.07 0.19 0.64 -0.75 4.29 4.43 3ge8H1 GLU 54 HB2 0.05 -0.04 0.07 -0.04 2.09 2.13 3ge8H1 GLU 54 HB3 0.04 0.01 0.22 -0.04 1.99 2.22 3ge8H1 GLU 54 HG2 0.06 0.00 -0.09 -0.04 2.34 2.27 3ge8H1 GLU 54 HG3 0.09 0.09 -0.11 -0.04 2.34 2.36 3ge8H1 GLY 55 H 0.12 0.74 0.31 -0.55 8.43 9.05 3ge8H1 GLY 55 HA2 0.18 -0.02 0.45 -0.51 4.01 4.11 3ge8H1 GLY 55 HA3 0.10 0.08 0.39 -0.51 4.01 4.07 3ge8H1 GLU 56 H 0.06 0.53 -0.34 -0.55 8.60 8.31 3ge8H1 GLU 56 HA 0.10 0.26 0.87 -0.75 4.29 4.76 3ge8H1 GLU 56 HB2 0.07 -0.01 -0.20 -0.04 2.09 1.91 3ge8H1 GLU 56 HB3 0.05 0.01 0.03 -0.04 1.99 2.04 3ge8H1 GLU 56 HG2 0.05 -0.03 -0.17 -0.04 2.34 2.15 3ge8H1 GLU 56 HG3 0.07 0.01 0.00 -0.04 2.34 2.39 3ge8H1 LEU 57 H 0.13 0.68 0.23 -0.55 8.37 8.86 3ge8H1 LEU 57 HA 0.07 0.17 0.64 -0.75 4.35 4.47 3ge8H1 LEU 57 HB2 0.04 0.03 -0.17 -0.04 1.64 1.51 3ge8H1 LEU 57 HB3 0.15 -0.11 0.00 -0.04 1.64 1.64 3ge8H1 LEU 57 HG 0.05 0.08 0.00 -0.04 1.64 1.73 3ge8H1 LEU 57 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3ge8H1 LEU 57 HD23 0.12 -0.01 -0.40 -0.04 0.89 0.56 3ge8H1 ILE 58 H 0.06 0.26 0.06 -0.55 8.25 8.08 3ge8H1 ILE 58 HA 0.05 0.20 1.05 -0.75 4.18 4.72 3ge8H1 ILE 58 HB 0.02 0.13 0.03 -0.04 1.89 2.04 3ge8H1 ILE 58 HG12 0.03 -0.13 -0.24 -0.04 1.49 1.11 3ge8H1 ILE 58 HG13 0.01 0.12 -0.02 -0.04 1.21 1.28 3ge8H1 ILE 58 HG23 -0.00 -0.04 -0.18 -0.04 0.93 0.66 3ge8H1 ILE 58 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 3ge8H1 LEU 59 H 0.03 0.71 0.32 -0.55 8.37 8.89 3ge8H1 LEU 59 HA 0.04 0.19 0.70 -0.75 4.35 4.53 3ge8H1 LEU 59 HB2 0.09 -0.11 0.16 -0.04 1.64 1.74 3ge8H1 LEU 59 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 3ge8H1 LEU 59 HG 0.22 0.00 -0.33 -0.04 1.64 1.48 3ge8H1 LEU 59 HD13 0.21 -0.02 -0.06 -0.04 0.93 1.02 3ge8H1 LEU 59 HD23 0.05 0.04 -0.10 -0.04 0.89 0.85 3ge8H1 THR 60 H 0.02 0.19 0.11 -0.55 8.28 8.05 3ge8H1 THR 60 HA 0.02 0.22 1.19 -0.75 4.39 5.06 3ge8H1 THR 60 HB 0.01 0.04 0.23 -0.04 4.32 4.56 3ge8H1 THR 60 HG23 0.00 0.04 -0.00 -0.04 1.22 1.22 3ge8H1 ARG 61 H 0.04 0.82 0.31 -0.55 8.46 9.07 3ge8H1 ARG 61 HA 0.18 0.07 0.31 -0.75 4.34 4.16 3ge8H1 ARG 61 HB2 0.06 0.04 0.06 -0.04 1.90 2.02 3ge8H1 ARG 61 HB3 0.06 -0.03 0.20 -0.04 1.80 1.98 3ge8H1 ARG 61 HG2 0.22 0.05 -0.05 -0.04 1.67 1.85 3ge8H1 ARG 61 HG3 0.10 -0.14 -0.06 -0.04 1.67 1.53 3ge8H1 ARG 61 HD2 0.01 0.04 0.22 -0.04 3.22 3.44 3ge8H1 ARG 61 HD3 0.01 0.19 0.22 -0.04 3.22 3.59 3ge8H1 LYS 62 H 0.04 0.14 0.03 -0.55 8.42 8.07 3ge8H1 LYS 62 HA 0.04 0.10 0.49 -0.75 4.32 4.20 3ge8H1 LYS 62 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 3ge8H1 LYS 62 HB3 0.02 -0.03 0.11 -0.04 1.79 1.84 3ge8H1 LYS 62 HG2 0.01 0.04 -0.20 -0.04 1.46 1.27 3ge8H1 LYS 62 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 3ge8H1 LYS 62 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 3ge8H1 LYS 62 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 3ge8H1 LYS 62 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 3ge8H1 LYS 62 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3ge8H1 THR 63 H 0.01 0.08 -0.19 -0.55 8.28 7.63 3ge8H1 THR 63 HA -0.00 0.10 0.44 -0.75 4.39 4.17 3ge8H1 THR 63 HB 0.00 0.01 0.11 -0.04 4.32 4.40 3ge8H1 THR 63 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.14 3ge8H1 LEU 64 H -0.01 0.45 -0.18 -0.55 8.37 8.09 3ge8H1 LEU 64 HA -0.12 0.08 0.43 -0.75 4.35 3.99 3ge8H1 LEU 64 HB2 -0.05 0.09 0.05 -0.04 1.64 1.69 3ge8H1 LEU 64 HB3 -0.10 0.04 0.06 -0.04 1.64 1.60 3ge8H1 LEU 64 HG -0.88 -0.01 -0.17 -0.04 1.64 0.54 3ge8H1 LEU 64 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 3ge8H1 LEU 64 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 3ge8H1 GLU 65 H 0.01 0.61 -0.13 -0.55 8.60 8.54 3ge8H1 GLU 65 HA -0.05 0.06 0.35 -0.75 4.29 3.90 3ge8H1 GLU 65 HB2 0.18 0.01 0.14 -0.04 2.09 2.38 3ge8H1 GLU 65 HB3 0.06 0.06 0.19 -0.04 1.99 2.25 3ge8H1 GLU 65 HG2 0.04 0.01 -0.26 -0.04 2.34 2.08 3ge8H1 GLU 65 HG3 0.10 0.22 0.00 -0.04 2.34 2.61 3ge8H1 GLU 66 H -0.01 0.43 -0.26 -0.55 8.60 8.21 3ge8H1 GLU 66 HA -0.01 0.01 0.44 -0.75 4.29 3.99 3ge8H1 GLU 66 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.10 3ge8H1 GLU 66 HB3 -0.01 0.13 0.20 -0.04 1.99 2.27 3ge8H1 GLU 66 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.20 3ge8H1 GLU 66 HG3 -0.01 0.05 -0.39 -0.04 2.34 1.94 3ge8H1 GLN 67 H -0.05 0.50 -0.07 -0.55 8.47 8.30 3ge8H1 GLN 67 HA -0.03 0.07 0.54 -0.75 4.36 4.19 3ge8H1 GLN 67 HB2 -0.07 0.06 0.09 -0.04 2.15 2.19 3ge8H1 GLN 67 HB3 -0.04 -0.09 0.07 -0.04 2.02 1.92 3ge8H1 GLN 67 HG2 -0.03 0.19 0.01 -0.04 2.40 2.53 3ge8H1 GLN 67 HG3 -0.03 -0.08 -0.16 -0.04 2.39 2.08 3ge8H1 GLN 67 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3ge8H1 GLN 67 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.59 3ge8H1 LEU 68 H -0.10 0.58 -0.12 -0.55 8.37 8.18 3ge8H1 LEU 68 HA -0.07 0.02 0.63 -0.75 4.35 4.17 3ge8H1 LEU 68 HB2 -0.25 0.01 0.07 -0.04 1.64 1.43 3ge8H1 LEU 68 HB3 -0.12 0.04 0.09 -0.04 1.64 1.62 3ge8H1 LEU 68 HG -0.03 -0.02 -0.18 -0.04 1.64 1.38 3ge8H1 LEU 68 HD13 -0.06 -0.03 0.01 -0.04 0.93 0.80 3ge8H1 LEU 68 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.54 3ge8H1 GLY 69 H -0.03 0.48 -0.11 -0.55 8.43 8.22 3ge8H1 GLY 69 HA2 -0.01 0.02 0.23 -0.51 4.01 3.74 3ge8H1 GLY 69 HA3 -0.01 0.11 0.58 -0.51 4.01 4.18 3ge8H1 ARG 70 H 0.01 0.30 0.03 -0.55 8.46 8.25 3ge8H1 ARG 70 HA 0.03 0.10 0.71 -0.75 4.34 4.42 3ge8H1 ARG 70 HB2 0.04 -0.03 0.05 -0.04 1.90 1.92 3ge8H1 ARG 70 HB3 0.02 0.06 -0.41 -0.04 1.80 1.44 3ge8H1 ARG 70 HG2 0.05 -0.08 -0.21 -0.04 1.67 1.39 3ge8H1 ARG 70 HG3 0.09 0.24 -0.34 -0.04 1.67 1.62 3ge8H1 ARG 70 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.12 3ge8H1 ARG 70 HD3 0.03 0.03 -0.13 -0.04 3.22 3.11 3ge8H1 PRO 71 HA 0.08 0.02 0.39 -0.51 4.44 4.42 3ge8H1 PRO 71 HB2 0.04 0.00 0.03 -0.04 2.28 2.31 3ge8H1 PRO 71 HB3 0.03 -0.01 0.06 -0.04 2.02 2.07 3ge8H1 PRO 71 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 3ge8H1 PRO 71 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 3ge8H1 PRO 71 HD2 0.04 0.10 0.18 -0.04 3.68 3.95 3ge8H1 PRO 71 HD3 0.03 0.16 0.21 -0.04 3.65 4.01 3ge8H1 PHE 72 H 0.12 0.19 0.14 -0.55 8.34 8.24 3ge8H1 PHE 72 HA 0.00 0.11 0.81 -0.75 4.62 4.78 3ge8H1 PHE 72 HB2 0.00 0.22 -0.26 -0.04 3.15 3.07 3ge8H1 PHE 72 HB3 0.00 -0.06 0.04 -0.04 3.06 3.00 3ge8H1 PHE 72 HD2 0.00 0.01 -0.18 -0.04 7.28 7.08 3ge8H1 PHE 72 HE2 0.01 -0.03 -0.22 -0.04 7.38 7.10 3ge8H1 PHE 72 HZ 0.02 -0.05 -0.13 -0.04 7.32 7.11 3ge8H1 ASN 73 H -0.43 0.16 0.13 -0.55 8.53 7.84 3ge8H1 ASN 73 HA -0.17 0.23 0.96 -0.75 4.76 5.02 3ge8H1 ASN 73 HB2 -0.24 -0.04 0.07 -0.04 2.88 2.63 3ge8H1 ASN 73 HB3 -0.16 -0.05 0.08 -0.04 2.79 2.62 3ge8H1 ASN 73 HD21 -0.06 0.05 -0.04 -0.04 7.03 6.95 3ge8H1 ASN 73 HD22 -0.10 -0.01 -0.01 -0.04 7.74 7.59 3ge8H1 MET 74 H -0.13 0.26 0.15 -0.55 8.47 8.20 3ge8H1 MET 74 HA -0.06 0.08 0.19 -0.75 4.52 3.98 3ge8H1 MET 74 HB2 -0.03 0.17 0.11 -0.04 2.15 2.35 3ge8H1 MET 74 HB3 -0.05 0.02 -0.03 -0.04 2.03 1.93 3ge8H1 MET 74 HG2 -0.01 0.14 -0.21 -0.04 2.63 2.51 3ge8H1 MET 74 HG3 0.01 -0.02 -0.15 -0.04 2.56 2.36 3ge8H1 MET 74 HE3 0.14 0.01 -0.12 -0.04 2.10 2.09 3ge8H1 GLN 75 H -0.13 0.08 -0.16 -0.55 8.47 7.71 3ge8H1 GLN 75 HA -0.06 0.09 0.40 -0.75 4.36 4.04 3ge8H1 GLN 75 HB2 -0.08 -0.02 0.07 -0.04 2.15 2.08 3ge8H1 GLN 75 HB3 -0.10 0.02 -0.03 -0.04 2.02 1.87 3ge8H1 GLN 75 HG2 -0.04 0.02 -0.02 -0.04 2.40 2.32 3ge8H1 GLN 75 HG3 -0.04 0.01 0.00 -0.04 2.39 2.32 3ge8H1 GLN 75 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 3ge8H1 GLN 75 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 3ge8H1 GLU 76 H -0.32 0.35 -0.40 -0.55 8.60 7.68 3ge8H1 GLU 76 HA -0.07 0.05 0.24 -0.75 4.29 3.76 3ge8H1 GLU 76 HB2 -0.70 0.22 0.04 -0.04 2.09 1.61 3ge8H1 GLU 76 HB3 -0.05 0.01 -0.06 -0.04 1.99 1.85 3ge8H1 GLU 76 HG2 -0.08 0.02 0.03 -0.04 2.34 2.27 3ge8H1 GLU 76 HG3 -0.20 -0.09 0.03 -0.04 2.34 2.04 3ge8H1 LEU 77 H -0.03 0.50 -0.44 -0.55 8.37 7.86 3ge8H1 LEU 77 HA 0.28 0.02 0.44 -0.75 4.35 4.33 3ge8H1 LEU 77 HB2 0.32 0.01 0.07 -0.04 1.64 2.00 3ge8H1 LEU 77 HB3 0.11 0.09 0.04 -0.04 1.64 1.83 3ge8H1 LEU 77 HG 0.14 -0.03 -0.12 -0.04 1.64 1.58 3ge8H1 LEU 77 HD13 0.15 -0.01 -0.00 -0.04 0.93 1.02 3ge8H1 LEU 77 HD23 0.16 -0.00 -0.06 -0.04 0.89 0.94 3ge8H1 GLU 78 H 0.03 0.47 -0.30 -0.55 8.60 8.26 3ge8H1 GLU 78 HA 0.07 0.06 0.35 -0.75 4.29 4.02 3ge8H1 GLU 78 HB2 0.05 0.04 0.10 -0.04 2.09 2.24 3ge8H1 GLU 78 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 3ge8H1 GLU 78 HG2 0.01 0.12 0.03 -0.04 2.34 2.45 3ge8H1 GLU 78 HG3 0.03 0.02 -0.29 -0.04 2.34 2.05 3ge8H1 ILE 79 H 0.05 0.42 -0.36 -0.55 8.25 7.81 3ge8H1 ILE 79 HA 0.04 0.05 0.50 -0.75 4.18 4.01 3ge8H1 ILE 79 HB 0.07 0.07 0.05 -0.04 1.89 2.04 3ge8H1 ILE 79 HG12 0.02 -0.03 0.03 -0.04 1.49 1.48 3ge8H1 ILE 79 HG13 0.02 -0.03 0.07 -0.04 1.21 1.23 3ge8H1 ILE 79 HG23 0.04 -0.02 -0.03 -0.04 0.93 0.88 3ge8H1 ILE 79 HD13 0.03 -0.01 0.03 -0.04 0.88 0.90 3ge8H1 ASN 80 H 0.08 0.39 -0.31 -0.55 8.53 8.14 3ge8H1 ASN 80 HA 0.05 0.22 0.91 -0.75 4.76 5.20 3ge8H1 ASN 80 HB2 0.08 0.05 0.02 -0.04 2.88 2.99 3ge8H1 ASN 80 HB3 0.05 -0.07 0.06 -0.04 2.79 2.78 3ge8H1 ASN 80 HD21 0.07 -0.01 -0.12 -0.04 7.03 6.92 3ge8H1 ASN 80 HD22 0.10 0.06 -0.10 -0.04 7.74 7.76 3ge8H1 LEU 81 H 0.09 0.33 0.11 -0.55 8.37 8.34 3ge8H1 LEU 81 HA 0.09 0.08 0.66 -0.75 4.35 4.43 3ge8H1 LEU 81 HB2 0.13 -0.03 0.00 -0.04 1.64 1.70 3ge8H1 LEU 81 HB3 0.12 -0.03 0.11 -0.04 1.64 1.80 3ge8H1 LEU 81 HG 0.25 0.04 -0.20 -0.04 1.64 1.69 3ge8H1 LEU 81 HD13 0.16 0.01 0.01 -0.04 0.93 1.07 3ge8H1 LEU 81 HD23 0.17 -0.03 -0.11 -0.04 0.89 0.88 3ge8H1 ALA 82 H 0.04 0.47 0.45 -0.55 8.40 8.81 3ge8H1 ALA 82 HA 0.03 0.11 0.38 -0.75 4.34 4.10 3ge8H1 ALA 82 HB3 -0.02 -0.03 -0.00 -0.04 1.41 1.32 3ge8H1 SER 83 H 0.02 0.46 0.23 -0.55 8.46 8.62 3ge8H1 SER 83 HA -0.09 0.13 0.33 -0.75 4.49 4.11 3ge8H1 SER 83 HB2 -0.15 0.12 -0.10 -0.04 3.95 3.78 3ge8H1 SER 83 HB3 -0.16 -0.08 -0.10 -0.04 3.93 3.54 3ge8H1 PHE 84 H -0.41 0.33 0.15 -0.55 8.34 7.86 3ge8H1 PHE 84 HA -0.16 0.07 0.42 -0.75 4.62 4.20 3ge8H1 PHE 84 HB2 -0.11 0.14 -0.03 -0.04 3.15 3.10 3ge8H1 PHE 84 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 3ge8H1 PHE 84 HD2 0.11 0.10 -0.47 -0.04 7.28 6.97 3ge8H1 PHE 84 HE2 0.04 0.02 -0.09 -0.04 7.38 7.31 3ge8H1 PHE 84 HZ 0.03 -0.04 -0.04 -0.04 7.32 7.23 3ge8H1 ALA 85 H -0.04 0.57 0.22 -0.55 8.40 8.60 3ge8H1 ALA 85 HA -0.01 0.10 0.79 -0.75 4.34 4.47 3ge8H1 ALA 85 HB3 -0.02 0.03 -0.00 -0.04 1.41 1.38 3ge8H1 GLY 86 H -0.01 0.12 0.13 -0.55 8.43 8.11 3ge8H1 GLY 86 HA2 -0.97 0.02 0.28 -0.51 4.01 2.84 3ge8H1 GLY 86 HA3 -0.45 0.06 0.51 -0.51 4.01 3.62 3ge8H1 GLN 87 H -0.43 0.73 0.40 -0.55 8.47 8.63 3ge8H1 GLN 87 HA 0.01 0.10 0.78 -0.75 4.36 4.50 3ge8H1 GLN 87 HB2 -1.26 0.06 0.08 -0.04 2.15 0.98 3ge8H1 GLN 87 HB3 -0.28 0.01 0.08 -0.04 2.02 1.79 3ge8H1 GLN 87 HG2 -0.03 0.02 0.06 -0.04 2.40 2.41 3ge8H1 GLN 87 HG3 -0.10 -0.03 0.15 -0.04 2.39 2.36 3ge8H1 GLN 87 HE21 0.06 0.01 0.03 -0.04 6.97 7.04 3ge8H1 GLN 87 HE22 0.04 -0.12 0.09 -0.04 7.69 7.67 3ge8H1 ILE 88 H -0.02 0.16 0.21 -0.55 8.25 8.05 3ge8H1 ILE 88 HA -0.24 0.42 1.14 -0.75 4.18 4.74 3ge8H1 ILE 88 HB -0.78 0.05 -0.18 -0.04 1.89 0.93 3ge8H1 ILE 88 HG12 -0.37 -0.10 -0.22 -0.04 1.49 0.76 3ge8H1 ILE 88 HG13 -0.81 0.08 -0.06 -0.04 1.21 0.38 3ge8H1 ILE 88 HG23 -0.13 -0.02 -0.04 -0.04 0.93 0.70 3ge8H1 ILE 88 HD13 -0.68 -0.01 -0.12 -0.04 0.88 0.03 3ge8H1 GLN 89 H -0.16 0.60 0.28 -0.55 8.47 8.65 3ge8H1 GLN 89 HA -0.04 0.07 0.56 -0.75 4.36 4.20 3ge8H1 GLN 89 HB2 0.06 0.07 0.06 -0.04 2.15 2.31 3ge8H1 GLN 89 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 3ge8H1 GLN 89 HG2 -0.09 -0.06 -0.23 -0.04 2.40 1.98 3ge8H1 GLN 89 HG3 -0.05 0.01 -0.05 -0.04 2.39 2.26 3ge8H1 GLN 89 HE21 -0.15 0.02 -0.07 -0.04 6.97 6.73 3ge8H1 GLN 89 HE22 -0.11 -0.05 -0.10 -0.04 7.69 7.39 3ge8H1 ALA 90 H -0.08 0.24 0.12 -0.55 8.40 8.13 3ge8H1 ALA 90 HA -0.13 0.23 1.18 -0.75 4.34 4.86 3ge8H1 ALA 90 HB3 -0.13 0.01 0.01 -0.04 1.41 1.26 3ge8H1 ASP 91 H -0.07 0.65 0.36 -0.55 8.40 8.79 3ge8H1 ASP 91 HA -0.04 0.21 0.59 -0.75 4.63 4.63 3ge8H1 ASP 91 HB2 -0.03 -0.13 0.26 -0.04 2.71 2.76 3ge8H1 ASP 91 HB3 -0.04 0.14 -0.01 -0.04 2.70 2.75 3ge8H1 GLU 92 H -0.03 0.20 0.20 -0.55 8.60 8.42 3ge8H1 GLU 92 HA -0.04 0.05 0.35 -0.75 4.29 3.90 3ge8H1 GLU 92 HB2 -0.02 0.03 0.12 -0.04 2.09 2.17 3ge8H1 GLU 92 HB3 -0.03 0.04 0.14 -0.04 1.99 2.10 3ge8H1 GLU 92 HG2 -0.02 -0.05 0.18 -0.04 2.34 2.41 3ge8H1 GLU 92 HG3 -0.02 0.02 0.01 -0.04 2.34 2.30 3ge8H1 ASP 93 H -0.02 0.02 -0.22 -0.55 8.40 7.63 3ge8H1 ASP 93 HA 0.00 0.16 0.80 -0.75 4.63 4.84 3ge8H1 ASP 93 HB2 -0.02 0.03 0.05 -0.04 2.71 2.73 3ge8H1 ASP 93 HB3 -0.01 0.00 0.07 -0.04 2.70 2.73 3ge8H1 GLN 94 H -0.03 0.21 0.01 -0.55 8.47 8.12 3ge8H1 GLN 94 HA 0.00 0.14 0.79 -0.75 4.36 4.54 3ge8H1 GLN 94 HB2 -0.03 0.18 -0.03 -0.04 2.15 2.23 3ge8H1 GLN 94 HB3 -0.01 0.01 -0.21 -0.04 2.02 1.76 3ge8H1 GLN 94 HG2 -0.04 -0.16 -0.18 -0.04 2.40 1.98 3ge8H1 GLN 94 HG3 -0.06 0.01 -0.32 -0.04 2.39 1.98 3ge8H1 GLN 94 HE21 -0.06 0.04 -0.13 -0.04 6.97 6.79 3ge8H1 GLN 94 HE22 -0.07 -0.01 -0.21 -0.04 7.69 7.36 3ge8H1 ILE 95 H -0.04 0.60 0.38 -0.55 8.25 8.64 3ge8H1 ILE 95 HA -0.20 0.19 0.91 -0.75 4.18 4.32 3ge8H1 ILE 95 HB -0.15 -0.02 0.05 -0.04 1.89 1.72 3ge8H1 ILE 95 HG12 -1.31 0.03 -0.23 -0.04 1.49 -0.07 3ge8H1 ILE 95 HG13 -0.57 0.00 -0.05 -0.04 1.21 0.55 3ge8H1 ILE 95 HG23 -0.03 0.01 0.02 -0.04 0.93 0.88 3ge8H1 ILE 95 HD13 -0.31 -0.00 -0.10 -0.04 0.88 0.43 3ge8H1 ARG 96 H -0.32 0.56 0.27 -0.55 8.46 8.42 3ge8H1 ARG 96 HA -0.11 0.24 0.92 -0.75 4.34 4.63 3ge8H1 ARG 96 HB2 -0.09 -0.04 -0.06 -0.04 1.90 1.67 3ge8H1 ARG 96 HB3 -0.11 0.01 0.15 -0.04 1.80 1.80 3ge8H1 ARG 96 HG2 0.07 0.02 -0.39 -0.04 1.67 1.32 3ge8H1 ARG 96 HG3 -0.01 0.04 -0.11 -0.04 1.67 1.54 3ge8H1 ARG 96 HD2 -0.12 -0.02 -0.09 -0.04 3.22 2.95 3ge8H1 ARG 96 HD3 -0.23 -0.05 -0.09 -0.04 3.22 2.81 3ge8H1 PHE 97 H 0.12 0.71 0.29 -0.55 8.34 8.91 3ge8H1 PHE 97 HA -0.06 0.38 0.92 -0.75 4.62 5.10 3ge8H1 PHE 97 HB2 -0.05 -0.05 0.06 -0.04 3.15 3.07 3ge8H1 PHE 97 HB3 -0.09 0.18 0.13 -0.04 3.06 3.24 3ge8H1 PHE 97 HD2 -0.11 0.19 -0.11 -0.04 7.28 7.20 3ge8H1 PHE 97 HE2 -0.25 0.00 -0.15 -0.04 7.38 6.93 3ge8H1 PHE 97 HZ -0.08 -0.02 -0.11 -0.04 7.32 7.07 3ge8H1 TYR 98 H -0.19 0.46 0.31 -0.55 8.29 8.31 3ge8H1 TYR 98 HA -0.06 0.33 0.86 -0.75 4.56 4.93 3ge8H1 TYR 98 HB2 0.01 0.13 0.06 -0.04 3.06 3.22 3ge8H1 TYR 98 HB3 -0.02 -0.03 -0.38 -0.04 2.98 2.51 3ge8H1 TYR 98 HD2 -0.01 0.09 -0.43 -0.04 7.15 6.75 3ge8H1 TYR 98 HE2 -0.01 -0.01 -0.33 -0.04 6.85 6.46 3ge8H1 PHE 99 H 0.19 0.59 0.32 -0.55 8.34 8.88 3ge8H1 PHE 99 HA -0.10 0.04 0.96 -0.75 4.62 4.77 3ge8H1 PHE 99 HB2 0.04 0.08 0.17 -0.04 3.15 3.41 3ge8H1 PHE 99 HB3 0.02 -0.04 0.10 -0.04 3.06 3.09 3ge8H1 PHE 99 HD2 -0.02 -0.02 0.08 -0.04 7.28 7.28 3ge8H1 PHE 99 HE2 -0.01 -0.04 -0.18 -0.04 7.38 7.11 3ge8H1 PHE 99 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 3ge8H1 ASP 100 H 0.19 0.09 0.14 -0.55 8.40 8.28 3ge8H1 ASP 100 HA 0.20 0.16 0.71 -0.75 4.63 4.95 3ge8H1 ASP 100 HB2 0.11 -0.03 0.11 -0.04 2.71 2.85 3ge8H1 ASP 100 HB3 0.10 0.01 0.04 -0.04 2.70 2.82 3ge8H1 LYS 101 H 0.06 0.03 0.00 -0.55 8.42 7.96 3ge8H1 LYS 101 HA 0.03 0.21 0.88 -0.75 4.32 4.68 3ge8H1 LYS 101 HB2 -0.10 -0.02 -0.02 -0.04 1.87 1.69 3ge8H1 LYS 101 HB3 -0.05 0.08 -0.06 -0.04 1.79 1.72 3ge8H1 LYS 101 HG2 -0.00 0.06 -0.07 -0.04 1.46 1.40 3ge8H1 LYS 101 HG3 0.00 -0.11 -0.14 -0.04 1.46 1.17 3ge8H1 LYS 101 HD2 -0.07 0.01 -0.04 -0.04 1.69 1.55 3ge8H1 LYS 101 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.60 3ge8H1 LYS 101 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 3ge8H1 LYS 101 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3ge8H1 THR 102 H 0.00 0.19 0.13 -0.55 8.28 8.05 3ge8H1 THR 102 HA 0.02 0.14 0.81 -0.75 4.39 4.61 3ge8H1 THR 102 HB 0.02 -0.03 0.13 -0.04 4.32 4.40 3ge8H1 THR 102 HG23 0.04 0.02 -0.04 -0.04 1.22 1.19 3ge8H1 MET 103 H -0.04 0.22 -0.08 -0.55 8.47 8.03 3ge8H1 MET 103 HA -0.00 0.23 0.72 -0.75 4.52 4.71 3ge8H1 MET 103 HB2 -0.12 0.14 -0.01 -0.04 2.15 2.13 3ge8H1 MET 103 HB3 -0.17 -0.00 0.04 -0.04 2.03 1.86 3ge8H1 MET 103 HG2 -0.16 -0.09 -0.43 -0.04 2.63 1.91 3ge8H1 MET 103 HG3 -0.28 0.10 -0.04 -0.04 2.56 2.29 3ge8H1 MET 103 HE3 -0.53 0.02 -0.04 -0.04 2.10 1.51